Density functional: N12
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
| # | Systems | Stoichiometry | Ref. | without | D3(0) | ||
|---|---|---|---|---|---|---|---|
| 1 | ed1 | ts1 | -1 | 1 | 25.65 | -7.24 | -7.69 |
| 2 | ed2 | ts2 | -1 | 1 | 56.90 | 2.44 | 1.69 |
| 3 | ed3 | ts3 | -1 | 1 | 36.53 | -8.83 | -7.55 |
| 4 | ed4 | ts4 | -1 | 1 | 96.17 | -11.16 | -12.75 |
| 5 | ed5 | ts5 | -1 | 1 | 15.94 | -8.71 | -8.94 |
| 6 | ed6 | ts6 | -1 | 1 | 13.64 | -5.62 | -6.54 |
| 7 | ed7 | ts7 | -1 | 1 | 27.49 | -4.13 | -5.19 |
| 8 | ed8 | ts8 | -1 | 1 | 50.24 | -12.40 | -13.60 |
| 9 | ed9 | ts9 | -1 | 1 | 65.84 | -8.53 | -8.71 |
| 10 | ed10 | ts10 | -1 | 1 | 64.93 | -1.87 | -2.02 |
| MD | -6.61 | -7.13 | |||||
| MAD | 7.09 | 7.47 | |||||
| RMSD | 7.84 | 8.34 | |||||